methyl 2-(4-aminophenyl)acetate hydrochloride

• ChemBase ID: 254086
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(Cc1ccc(N)cc1)OC.Cl
• Canonical SMILES: COC(=O)Cc1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)6-7-2-4-8(10)5-3-7;/h2-5H,6,10H2,1H3;1H
• InChIKey: WRZBLDDHUMBLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(4-aminophenyl)acetate hydrochloride
• Synonyms: methyl (4-aminophenyl)acetate hydrochloride

Database IDs

• CAS Number: 83528-16-9
• MDL Number: MFCD06796526
• PubChem SID: 164309996
• PubChem CID: 12918864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9014541
• LogD (pH = 7.4): 0.9276181
• Log P: 0.9279622
• Molar Refractivity: 46.8351 cm^3
• Polarizability: 17.755466 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.593

Product Information

• Purity: 95%
• Salt Data: HCl